| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198749
Max Phase: Preclinical
Molecular Formula: C24H28N2O3
Molecular Weight: 392.50
Associated Items:
Representations
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)cc3cc[nH]c23)CC1
Standard InChI: InChI=1S/C24H28N2O3/c1-28-13-14-29-21-9-7-20(8-10-21)26-24(27)22-16-19(17-5-3-2-4-6-17)15-18-11-12-25-23(18)22/h2-6,11-12,15-16,20-21,25H,7-10,13-14H2,1H3,(H,26,27)/t20-,21-
Standard InChI Key: XOQULAARMNGEPQ-MEMLXQNLSA-N
Associated Targets(Human)
Lymphocyte differentiation antigen CD38 364 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.50 | Molecular Weight (Monoisotopic): 392.2100 | AlogP: 4.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -0.62 |
References
| 1. Lagu B, Wu X, Kulkarni S, Paul R, Becherer JD, Olson L, Ravani S, Chatzianastasiou A, Papapetropoulos A, Andrzejewski S.. (2022) Orally Bioavailable Enzymatic Inhibitor of CD38, MK-0159, Protects against Ischemia/Reperfusion Injury in the Murine Heart., 65 (13.0): [PMID:35762533] [10.1021/acs.jmedchem.2c00688] |
Source
Source(1):